methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate

C20H20O7 — CID 101086562

IUPACmethyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate
SMILESCOC(=O)C1(c2c(OC)cc(OC)cc2OC)C(=O)COc2ccccc21
InChIInChI=1S/C20H20O7/c1-23-12-9-15(24-2)18(16(10-12)25-3)20(19(22)26-4)13-7-5-6-8-14(13)27-11-17(20)21/h5-10H,11H2,1-4H3
InChIKeyTYPIZZRULGLJID-UHFFFAOYSA-N
MW372.37 g/mol
LogP2.13
Rot. Bonds5

About methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate

methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate (PubChem CID 101086562) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate
PubChem CID101086562
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Namemethyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate
SMILESCOC(=O)C1(c2c(OC)cc(OC)cc2OC)C(=O)COc2ccccc21
InChIInChI=1S/C20H20O7/c1-23-12-9-15(24-2)18(16(10-12)25-3)20(19(22)26-4)13-7-5-6-8-14(13)27-11-17(20)21/h5-10H,11H2,1-4H3
InChIKeyTYPIZZRULGLJID-UHFFFAOYSA-N
XLogP2.13
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-phenyl-1-(2,4,6-trimethoxyphenyl)indene-1-carboxylate
CID 132543637
methyl (1R,2R)-2-hydroxy-5,7-dimethoxy-1,2-diphenyl-3H-indene-1-carboxylate
CID 132594305
5',7'-dimethoxy-3,3'-spirobi[1H-2-benzofuran]
CID 102273417
N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-3,5-dimethoxybenzamide
CID 90535736
(3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one
CID 101477361
[8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
CID 72817575
1-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-3-(3-methoxyphenyl)urea
CID 90535975
5,7-dimethoxy-3H-2-benzofuran-1-one
CID 7314397
3-(2,4,6-trimethoxyphenyl)oxetane-3-carboxamide
CID 116876194
(3R)-3-(2-methoxyphenyl)-2H-1-benzofuran-3-ol
CID 154718242
N-(2,4-dimethoxyphenyl)-4H-chromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 46271728
methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate
CID 134963352

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate?
The IUPAC name of methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate (CID 101086562) is methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate.
What is the SMILES notation for methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate?
The canonical SMILES for methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate is COC(=O)C1(c2c(OC)cc(OC)cc2OC)C(=O)COc2ccccc21.
What is the InChIKey of methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate?
The InChIKey is TYPIZZRULGLJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c1-23-12-9-15(24-2)18(16(10-12)25-3)20(19(22)26-4)13-7-5-6-8-14(13)27-11-17(20)21/h5-10H,11H2,1-4H3.
What are the key properties of methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate?
methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate has a molecular weight of 372.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate is sourced from PubChem (CID 101086562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).